Single‐Monolayer Na2S Film on Metal Surfaces

Abstract

AbstractNa2S is a key material in sodium‐sulfur batteries and its single‐monolayer film may also be a new 2D material. Herein, the results are first reported by STM, XPS, and DFT simulation that the Na2S single‐monolayer film shows different atomic structures depending on the underlying metals, and these structures can be changed by thermal annealing. All structures are well supported by DFT simulation on corresponding Na2S up, down, and standing models, as well as the NaS in‐plane model. Further, a wide bandgap of Na2S single‐monolayer film is measured, which decreases from Au(111) to Ag(111) and Cu(111) due to the different Na2S interactions with metal substrates. Finally, it is demonstrated that dibenzo 18‐crown‐6‐ether molecules can grow on phase VI of Na2S film at room temperature, as compared with preferred metal surfaces and Na2S phase III structure.